Benzoximate_CONF66_gas

Title:	Benzoximate_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352295
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H18ClNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Benzoximate_CONF66_gas
Cl	3.976949	2.060094	-1.538135
O	2.215714	-0.318175	-1.601045
O	-0.295951	0.741990	2.221272
O	-1.198137	-0.967598	0.188444
O	1.957789	-2.256941	0.422772
O	-1.332445	0.566284	-1.443574
N	0.623088	-2.191870	0.230312
C	0.937134	0.244785	0.314707
C	1.945133	0.538671	-0.601845
C	0.678142	1.119703	1.377057
C	0.174713	-1.011661	0.202292
C	2.686264	1.710990	-0.445871
C	1.414841	2.289512	1.509133
C	2.419137	2.573059	0.598027
C	-3.313224	-0.117881	-0.326711
C	-1.856343	-0.108791	-0.602671
C	-3.881575	-0.893616	0.681359
C	-4.128270	0.682552	-1.123653
C	1.693858	0.016610	-2.880791
C	-0.617437	1.579632	3.303392
C	-5.252132	-0.868064	0.882737
C	-5.496484	0.705398	-0.917837
C	-6.060380	-0.071091	0.084945
C	2.404513	-3.595598	0.289117
C	1.941660	-4.496159	1.415298
H	1.236637	2.981876	2.318959
H	3.003947	3.475708	0.708565
H	-3.260196	-1.519707	1.305865
H	-3.683191	1.284586	-1.904114
H	2.032346	0.997657	-3.220305
H	0.604967	-0.003326	-2.880974
H	2.069542	-0.736604	-3.569646
H	-1.425701	1.090115	3.841130
H	-0.964056	2.563459	2.973232
H	0.227352	1.712646	3.985753
H	-5.690923	-1.474472	1.663896
H	-6.124825	1.327057	-1.541670
H	-7.130859	-0.056709	0.243166
H	3.491814	-3.513509	0.282080
H	2.096337	-3.997485	-0.680652
H	2.357561	-5.495788	1.283347
H	2.272432	-4.120642	2.383741
H	0.856156	-4.583714	1.432219

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.726494
O2	C19	1.422028
O2	C9	1.343801
O3	C20	1.405696
O3	C10	1.343214
O4	C16	1.340391
O4	C11	1.373627
O5	N7	1.350075
O5	C24	1.417543
O6	C16	1.198880
N7	C11	1.262822
C8	C9	1.393735
C8	C10	1.400409
C8	C11	1.473967
C9	C12	1.395684
C10	C13	1.388749
C12	C14	1.379943
C13	C14	1.385324
C13	H26	1.080251
C14	H27	1.081201
C15	C16	1.482814
C15	C17	1.393195
C15	C18	1.392878
C17	H28	1.080791
C17	C21	1.385508
C18	H29	1.081508
C18	C22	1.383796
C19	H30	1.091924
C19	H32	1.087654
C19	H31	1.089073
C20	H35	1.094065
C20	H34	1.094105
C20	H33	1.087235
C21	H36	1.081886
C21	C23	1.387409
C22	H37	1.081869
C22	C23	1.387979
C23	H38	1.082204
C24	H39	1.090418
C24	H40	1.094046
C24	C25	1.514439
C25	H42	1.090094
C25	H43	1.089161
C25	H41	1.090707

Total SCF energy

	Value	Units
Total Energy	-1587.85701161	Eh
Nuclear Repulsion	2410.61246717	Eh
Electronic Energy	-3998.46947878	Eh
One Electron Energy	-6966.97856601	Eh
Two Electron Energy	2968.50908724	Eh
Potential Energy	-3170.46619504	Eh
Kinetic Energy	1582.60918342	Eh
Virial Ratio	2.00331593
Dispersion correction	-0.021175722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.47484	11.36844	-1.10641
y	-12.25726	12.57363	0.31637
z	10.19096	-9.14184	1.04912
μ [Debye]			3.95808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.85701161	Eh
Final Single Point Energy	-1587.87818733
Nuclear Repulsion	2410.61246717	Eh
Dispersion correction	-0.021175722	Eh

Report data

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